| maintainers: | andrewtarzia, lukasturcani |
|---|---|
| documentation: | https://stko-docs.readthedocs.io |
| discord: | https://discord.gg/zbCUzuxe2B |
stko is a Python library which allows for the optimisation and
property calculation of molecules constructed using the library
stk https://github.com/lukasturcani/stk. There is a Discord server
for stk, which can be joined through https://discord.gg/zbCUzuxe2B.
To get stko, you can install it with pip:
pip install stkoSome optional dependencies are only available through conda:
# for OpenMM
mamba install openff-toolkit openmm openmmtools
# for xtb
mamba install xtb
# for openbabel
mamba install openbabel
# for mdanalysis
mamba install mdanalysisWe are constantly trying to add examples to the examples/ directory
and maintain examples in the doc strings of Calculator and
Optimizer classes.
examples/basic_examples.py highlights basic optimisation with
rdkit, openbabel and xtb (if you have xtb available).
If you have any questions or find problems with the code, please submit an issue.
If you wish to add your own code to this repository, please send us a
Pull Request. Please maintain the testing and style that is used
throughout `stko.
If you use stko please cite
https://github.com/JelfsMaterialsGroup/stko
We developed this code when working in the Jelfs group, http://www.jelfs-group.org/, whose members often provide very valuable feedback, which we gratefully acknowledge.